ethyl 4-[2-cyanopropyl(methyl)amino]-3-oxobutanoate

C11H18N2O3 — CID 63898502

IUPACethyl 4-[2-cyanopropyl(methyl)amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN(C)CC(C)C#N
InChIInChI=1S/C11H18N2O3/c1-4-16-11(15)5-10(14)8-13(3)7-9(2)6-12/h9H,4-5,7-8H2,1-3H3
InChIKeyLIASTLFBJLAIPR-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.60
Rot. Bonds7

About ethyl 4-[2-cyanopropyl(methyl)amino]-3-oxobutanoate

ethyl 4-[2-cyanopropyl(methyl)amino]-3-oxobutanoate (PubChem CID 63898502) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl 4-[2-cyanopropyl(methyl)amino]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-cyanopropyl(methyl)amino]-3-oxobutanoate
PubChem CID63898502
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameethyl 4-[2-cyanopropyl(methyl)amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN(C)CC(C)C#N
InChIInChI=1S/C11H18N2O3/c1-4-16-11(15)5-10(14)8-13(3)7-9(2)6-12/h9H,4-5,7-8H2,1-3H3
InChIKeyLIASTLFBJLAIPR-UHFFFAOYSA-N
XLogP0.60
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[methyl(2-methylbutyl)amino]-3-oxobutanoate
CID 63898110
ethyl 4-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxobutanoate
CID 113369719
2-methyl-3-[methyl(2-oxopropyl)amino]propanenitrile
CID 62051687
ethyl 4-[2,2-dimethylpropyl(methyl)amino]-3-oxobutanoate
CID 63897953
methyl 3-[(2-ethoxy-2-oxoethyl)-methylamino]-2-methylpropanoate
CID 60966424
ethyl 4-[butan-2-yl(ethyl)amino]-3-oxobutanoate
CID 63897925
ethyl 4-[methyl(2-methylbutan-2-yl)amino]-3-oxobutanoate
CID 63966632
2-methyl-3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanenitrile
CID 60699941
2-methyl-3-[methyl(2-methylidenebutyl)amino]propanenitrile
CID 66043790
3-[(2-cyclopropyl-2-oxoethyl)-methylamino]-2-methylpropanenitrile
CID 63915190
ethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate
CID 63898313
methyl 2-[2-cyanopropyl(propyl)amino]acetate
CID 62013506

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-cyanopropyl(methyl)amino]-3-oxobutanoate?
The IUPAC name of ethyl 4-[2-cyanopropyl(methyl)amino]-3-oxobutanoate (CID 63898502) is ethyl 4-[2-cyanopropyl(methyl)amino]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-cyanopropyl(methyl)amino]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[2-cyanopropyl(methyl)amino]-3-oxobutanoate is CCOC(=O)CC(=O)CN(C)CC(C)C#N.
What is the InChIKey of ethyl 4-[2-cyanopropyl(methyl)amino]-3-oxobutanoate?
The InChIKey is LIASTLFBJLAIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-16-11(15)5-10(14)8-13(3)7-9(2)6-12/h9H,4-5,7-8H2,1-3H3.
What are the key properties of ethyl 4-[2-cyanopropyl(methyl)amino]-3-oxobutanoate?
ethyl 4-[2-cyanopropyl(methyl)amino]-3-oxobutanoate has a molecular weight of 226.28 g/mol, XLogP of 0.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-cyanopropyl(methyl)amino]-3-oxobutanoate is sourced from PubChem (CID 63898502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).